USER MOD reduce.3.24.130724 H: found=0, std=0, add=32, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 33 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot 180:sc= -0.0415 USER MOD ----------------------------------------------------------------- ATOM 75 N GLY A 5 7.637 -0.696 7.063 1.00 50.41 N ATOM 76 CA GLY A 5 8.601 -0.107 7.974 1.00 32.02 C ATOM 77 C GLY A 5 9.107 1.238 7.493 1.00 45.11 C ATOM 78 O GLY A 5 10.163 1.703 7.925 1.00 73.15 O ATOM 0 HA2 GLY A 5 8.143 0.011 8.956 1.00 32.02 H new ATOM 0 HA3 GLY A 5 9.444 -0.787 8.095 1.00 32.02 H new ATOM 82 N PHE A 6 8.355 1.865 6.595 1.00 41.04 N ATOM 83 CA PHE A 6 8.735 3.164 6.052 1.00 63.02 C ATOM 84 C PHE A 6 8.700 4.238 7.135 1.00 23.34 C ATOM 85 O PHE A 6 7.751 4.318 7.914 1.00 33.25 O ATOM 86 CB PHE A 6 7.803 3.553 4.902 1.00 21.24 C ATOM 87 CG PHE A 6 6.401 3.861 5.345 1.00 5.05 C ATOM 88 CD1 PHE A 6 5.482 2.843 5.540 1.00 63.43 C ATOM 89 CD2 PHE A 6 6.003 5.169 5.567 1.00 11.43 C ATOM 90 CE1 PHE A 6 4.192 3.123 5.948 1.00 72.23 C ATOM 91 CE2 PHE A 6 4.714 5.456 5.976 1.00 70.42 C ATOM 92 CZ PHE A 6 3.807 4.431 6.165 1.00 10.21 C ATOM 0 H PHE A 6 7.479 1.495 6.228 1.00 41.04 H new ATOM 0 HA PHE A 6 9.754 3.087 5.674 1.00 63.02 H new ATOM 0 HB2 PHE A 6 8.214 4.424 4.391 1.00 21.24 H new ATOM 0 HB3 PHE A 6 7.776 2.740 4.176 1.00 21.24 H new ATOM 0 HD1 PHE A 6 5.777 1.818 5.371 1.00 63.43 H new ATOM 0 HD2 PHE A 6 6.708 5.974 5.419 1.00 11.43 H new ATOM 0 HE1 PHE A 6 3.486 2.320 6.097 1.00 72.23 H new ATOM 0 HE2 PHE A 6 4.416 6.480 6.148 1.00 70.42 H new ATOM 0 HZ PHE A 6 2.799 4.653 6.482 1.00 10.21 H new ATOM 102 N SER A 7 9.743 5.061 7.178 1.00 21.24 N ATOM 103 CA SER A 7 9.835 6.127 8.169 1.00 52.34 C ATOM 104 C SER A 7 8.814 7.225 7.881 1.00 25.43 C ATOM 105 O SER A 7 8.298 7.352 6.771 1.00 12.01 O ATOM 106 CB SER A 7 11.246 6.718 8.183 1.00 12.34 C ATOM 107 OG SER A 7 11.943 6.346 9.360 1.00 74.33 O ATOM 0 H SER A 7 10.536 5.010 6.538 1.00 21.24 H new ATOM 0 HA SER A 7 9.618 5.700 9.148 1.00 52.34 H new ATOM 0 HB2 SER A 7 11.796 6.375 7.307 1.00 12.34 H new ATOM 0 HB3 SER A 7 11.189 7.805 8.118 1.00 12.34 H new ATOM 0 HG SER A 7 12.842 6.735 9.344 1.00 74.33 H new ATOM 113 N PRO A 8 8.516 8.037 8.906 1.00 4.11 N ATOM 114 CA PRO A 8 7.556 9.139 8.789 1.00 22.44 C ATOM 115 C PRO A 8 8.079 10.273 7.914 1.00 33.24 C ATOM 116 O PRO A 8 9.266 10.596 7.943 1.00 65.31 O ATOM 117 CB PRO A 8 7.384 9.614 10.234 1.00 23.34 C ATOM 118 CG PRO A 8 8.649 9.220 10.916 1.00 62.13 C ATOM 119 CD PRO A 8 9.094 7.943 10.257 1.00 1.33 C ATOM 0 HA PRO A 8 6.626 8.822 8.317 1.00 22.44 H new ATOM 0 HB2 PRO A 8 7.228 10.692 10.280 1.00 23.34 H new ATOM 0 HB3 PRO A 8 6.519 9.147 10.704 1.00 23.34 H new ATOM 0 HG2 PRO A 8 9.406 9.997 10.813 1.00 62.13 H new ATOM 0 HG3 PRO A 8 8.487 9.072 11.984 1.00 62.13 H new ATOM 0 HD2 PRO A 8 10.181 7.865 10.225 1.00 1.33 H new ATOM 0 HD3 PRO A 8 8.727 7.066 10.791 1.00 1.33 H new ATOM 127 N PHE A 9 7.184 10.875 7.137 1.00 23.34 N ATOM 128 CA PHE A 9 7.556 11.973 6.253 1.00 13.33 C ATOM 129 C PHE A 9 8.146 13.135 7.047 1.00 15.15 C ATOM 130 O PHE A 9 7.707 13.425 8.160 1.00 71.21 O ATOM 131 CB PHE A 9 6.338 12.450 5.458 1.00 4.23 C ATOM 132 CG PHE A 9 5.271 13.073 6.312 1.00 3.03 C ATOM 133 CD1 PHE A 9 4.284 12.292 6.890 1.00 73.50 C ATOM 134 CD2 PHE A 9 5.255 14.440 6.537 1.00 45.21 C ATOM 135 CE1 PHE A 9 3.300 12.861 7.677 1.00 44.43 C ATOM 136 CE2 PHE A 9 4.275 15.016 7.323 1.00 61.40 C ATOM 137 CZ PHE A 9 3.296 14.226 7.893 1.00 73.55 C ATOM 0 H PHE A 9 6.197 10.621 7.102 1.00 23.34 H new ATOM 0 HA PHE A 9 8.314 11.608 5.560 1.00 13.33 H new ATOM 0 HB2 PHE A 9 6.663 13.174 4.711 1.00 4.23 H new ATOM 0 HB3 PHE A 9 5.912 11.604 4.918 1.00 4.23 H new ATOM 0 HD1 PHE A 9 4.283 11.225 6.724 1.00 73.50 H new ATOM 0 HD2 PHE A 9 6.017 15.063 6.093 1.00 45.21 H new ATOM 0 HE1 PHE A 9 2.536 12.240 8.122 1.00 44.43 H new ATOM 0 HE2 PHE A 9 4.275 16.083 7.491 1.00 61.40 H new ATOM 0 HZ PHE A 9 2.529 14.674 8.507 1.00 73.55 H new